3D structure for N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine (DB02027)

656911
  -OEChem-11191917203D

38 37  0     1  0  0  0  0  0999 V2000
   -1.8972   -1.6327    0.8968 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4022   -3.2041    0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.2003    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.4739    0.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.6873    0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -3.1950   -0.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -1.1238   -0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    0.8830   -1.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -2.0558    0.4427 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9746    2.0533    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6370    1.6871   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.2334   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    2.4989    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    2.0928   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -0.9484   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -2.4438   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    0.1940   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.8670    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.6206    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.8328   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.5522    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    1.4414   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    3.5674    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    2.3633    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.3929    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    2.2546   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    2.7350    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    3.6904    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    4.0472    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -0.7497   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -0.6339    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -2.7757   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -2.6651    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -4.1930   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -3.0242   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -1.3704   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593    0.4295   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    1.8581   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <DATABASE_ID>
DB02027

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMSWBHUVFNFNIZ-ZETCQYMHSA-N/SDF?record_type=3d

> <SMILES>
NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1

> <INCHI_KEY>
RMSWBHUVFNFNIZ-ZETCQYMHSA-N

> <FORMULA>
C8H21N7O2

> <MOLECULAR_WEIGHT>
247.298

> <EXACT_MASS>
247.175672951

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.972277419823207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N-nitroguanidine

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.4827171768330802

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.97057148744589

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.98064180331937

> <JCHEM_PKA_STRONGEST_BASIC>
9.942346479457344

> <JCHEM_POLAR_SURFACE_AREA>
155.12

> <JCHEM_REFRACTIVITY>
74.4197

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine (DB02027)

Structure for N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine (DB02027)